PhytoHub: Showing entry for Thunberginol C

Thunberginol C

Identification

PhytoHub ID

PHUB001904

Name

Thunberginol C

Systematic Name

Not Available

Synonyms

Not Available

CAS Number

147517-06-4

Average Mass

272.256

Monoisotopic Mass

272.068473486

Chemical Formula

C₁₅H₁₂O₅

IUPAC Name

6,8-dihydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-1H-2-benzopyran-1-one

InChI Key

WMAITHDYVBQITD-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C15H12O5/c16-10-3-1-8(2-4-10)13-6-9-5-11(17)7-12(18)14(9)15(19)20-13/h1-5,7,13,16-18H,6H2

SMILES

OC1=CC=C(C=C1)C1CC2=C(C(O)=CC(O)=C2)C(=O)O1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.64e-01 g/l
LogS (ALOGPS): -3.22
LogP (ALOGPS): 2.14
Hydrogen Acceptors: 4
Hydrogen Donors: 3
Rotatable Bond Count: 1
Polar Surface Area: 86.99000000000001
Refractivity: 71.61840000000001
Polarizability: 27.08649670010925
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -4.010856615539103
pKa (strongest acidic): 8.459881804053804
Number of Rings: 3
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

PubChem: https://pubchem.ncbi.nlm.nih.gov/compound/thunberginol_c

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Coumarins and Furanocoumarins
Sub-class: Not Available

Spectra from Phytohub

	Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Food Sources

	Name	Group
	Common salsify	Vegetables, Root vegetables		Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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Showing entry for Thunberginol C